2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)acetamide

C14H20N6OS — CID 9268510

IUPAC2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)acetamide
SMILESN#CC1(NC(=O)CSc2nnc(C3CC3)n2N)CCCCC1
InChIInChI=1S/C14H20N6OS/c15-9-14(6-2-1-3-7-14)17-11(21)8-22-13-19-18-12(20(13)16)10-4-5-10/h10H,1-8,16H2,(H,17,21)
InChIKeyOITYRMZBEHGQTD-UHFFFAOYSA-N
MW320.42 g/mol
LogP1.30
Rot. Bonds5

About 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)acetamide

2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)acetamide (PubChem CID 9268510) has the molecular formula C14H20N6OS and a molecular weight of 320.42 g/mol. Its IUPAC name is 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)acetamide
PubChem CID9268510
Molecular FormulaC14H20N6OS
Molecular Weight320.42 g/mol
Exact Mass320.14
IUPAC Name2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)acetamide
SMILESN#CC1(NC(=O)CSc2nnc(C3CC3)n2N)CCCCC1
InChIInChI=1S/C14H20N6OS/c15-9-14(6-2-1-3-7-14)17-11(21)8-22-13-19-18-12(20(13)16)10-4-5-10/h10H,1-8,16H2,(H,17,21)
InChIKeyOITYRMZBEHGQTD-UHFFFAOYSA-N
XLogP1.30
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)acetamide?
The IUPAC name of 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)acetamide (CID 9268510) is 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)acetamide?
The canonical SMILES for 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)acetamide is N#CC1(NC(=O)CSc2nnc(C3CC3)n2N)CCCCC1.
What is the InChIKey of 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)acetamide?
The InChIKey is OITYRMZBEHGQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6OS/c15-9-14(6-2-1-3-7-14)17-11(21)8-22-13-19-18-12(20(13)16)10-4-5-10/h10H,1-8,16H2,(H,17,21).
What are the key properties of 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)acetamide?
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)acetamide has a molecular weight of 320.42 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)acetamide is sourced from PubChem (CID 9268510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).